MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00458799

Type: Neutral
Formula: C₁₁H₁₅O₃P

SMILES:

P(OC)(=O)(C(C(=O)c1ccccc1)C)C

InChI:

InChI=1/C11H15O3P/c1-9(15(3,13)14-2)11(12)10-7-5-4-6-8-10/h4-9H,1-3H3/t9-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5793 kcal/mol

Physical Properties
Molecular Weight: 226.212 g/mol	logS: -1.78328	SlogP: 1.7419	Reactive groups: 0

Topological Properties
Globularity: 0.0891109	Sterimol/B1: 2.08052	Sterimol/B2: 3.02467	Sterimol/B3: 4.74391
Sterimol/B4: 5.29675	Sterimol/L: 13.7629

Surface and Volume Properties
Accessible surface: 433.236	Positive charged surface: 267.939	Negative charged surface: 165.297	Volume: 216.25
Hydrophobic surface: 345.768	Hydrophilic surface: 87.468

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.